(4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

C21H29N3O6 — CID 13456423

IUPAC(4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCN1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C21H29N3O6/c1-3-4-12-23-13-17(20(28)29)24(21(23)30)18(25)14(2)22-16(19(26)27)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,22H,3-4,10-13H2,1-2H3,(H,26,27)(H,28,29)/t14-,16-,17-/m0/s1
InChIKeyYXKNPBOMMAVIAP-XIRDDKMYSA-N
MW419.48 g/mol
LogP1.57
Rot. Bonds11

About (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456423) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456423
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCN1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C21H29N3O6/c1-3-4-12-23-13-17(20(28)29)24(21(23)30)18(25)14(2)22-16(19(26)27)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,22H,3-4,10-13H2,1-2H3,(H,26,27)(H,28,29)/t14-,16-,17-/m0/s1
InChIKeyYXKNPBOMMAVIAP-XIRDDKMYSA-N
XLogP1.57
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lisinopril
CID 5362119
Enalapril
CID 5388962
Enalaprilat
CID 5462501
Imidapril
CID 5464343
(2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxylato-3-phenylpropyl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate
CID 11865407
Lisinopril dihydrate
CID 5362118
Imidaprilat
CID 5464344
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
Sch 32615
CID 5486715
Imidapril Hydrochloride
CID 5485193
(2S)-1-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid;dihydrate
CID 6917719

Frequently Asked Questions

What is the IUPAC name of (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456423) is (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is CCCCN1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1=O.
What is the InChIKey of (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is YXKNPBOMMAVIAP-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-3-4-12-23-13-17(20(28)29)24(21(23)30)18(25)14(2)22-16(19(26)27)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,22H,3-4,10-13H2,1-2H3,(H,26,27)(H,28,29)/t14-,16-,17-/m0/s1.
What are the key properties of (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 1.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-butyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).